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Journal of Chemical Physics, ISSN 0021-9606, 04/2008, Volume 128, Issue 13, pp. 134106 - 134106-10
A comparison of chain-of-states based methods for finding minimum energy pathways (MEPs) is presented. In each method, a set of images along an initial pathway... 
NUDGED ELASTIC BAND | PSEUDOPOTENTIALS | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | DYNAMICS | TRANSITION-STATES | SURFACES
Journal Article
Journal of Organometallic Chemistry, ISSN 0022-328X, 10/2019, Volume 899, p. 120907
Report shows that the cyclopropanated pentacyclic and pyran derivatives undergo ring opening reaction to form monocyclic compounds under the catalysis of... 
Transition states | Metal catalysis | DFT | Bicyclic derivatives | Mechanism | Rearrangement reactions
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 08/2018, Volume 24, Issue 45, pp. 11637 - 11648
The potential energy surfaces for the S 2 reactions of allyl and propyl chlorides with 21 anionic and neutral nucleophiles was studied by using... 
solvent effects | transition states | nucleophilic substitution | electrostatic interactions | allylic compounds
Journal Article
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, ISSN 1433-7851, 09/2013, Volume 52, Issue 38, pp. 9940 - 9943
The conclusion is inevitable: Increasing stabilization of an anionic transition state with increasing pi -acidity of the catalyst is observed; thus, anion- pi... 
organocatalysis | TRANSPORT | ENZYME | transition states | RING | molecular recognition | kinetics | noncovalent interactions | MAIN-GROUP THERMOCHEMISTRY | CHEMISTRY, MULTIDISCIPLINARY | Catalysts | Stabilization | Catalysis
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2017, Volume 139, Issue 24, pp. 8251 - 8258
The mechanisms and selectivities of the cycloadditions of tropone to dimethylfulvene have been investigated with M06-2X and B3LYP-D3 density functional theory... 
MOLECULAR-DYNAMICS | DIELS-ALDER REACTIONS | BIFURCATIONS | POTENTIAL-ENERGY SURFACE | REACTIVITY | TRANSITION-STATES | SELECTIVITY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
AUSTRALIAN JOURNAL OF CHEMISTRY, ISSN 0004-9425, 2015, Volume 68, Issue 3, pp. 349 - 350
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 03/2016, Volume 120, Issue 9, pp. 2644 - 2645
Journal Article
Science, ISSN 0036-8075, 10/2011, Volume 334, Issue 6055, pp. 517 - 520
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 08/2000, Volume 39, Issue 15, pp. 2586 - 2631
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 10/2016, Volume 14, Issue 42, pp. 9945 - 996
Organic reactions that occur at the water interface for water-insoluble compounds, and reactions in water solution for water soluble compounds, has added a... 
IN-WATER | BENZONITRILE OXIDE | DIELS-ALDER REACTIONS | NATURAL-PRODUCTS | ASYMMETRIC ALDOL REACTIONS | HUISGEN CYCLOADDITIONS | CHEMISTRY, ORGANIC | 1,3-DIPOLAR CYCLOADDITION REACTIONS | TRANSITION-STATES | HIGHLY EFFICIENT | AQUEOUS SOLUBILITY
Journal Article
BBA - Bioenergetics, ISSN 0005-2728, 08/2013, Volume 1827, Issue 8-9, pp. 1003 - 1019
The present status of DFT studies on water oxidation in photosystem II is described. It is argued that a full understanding of all steps is close. In each... 
Transition states | Energy diagrams | Density functional theory | Photosystem II | O―O bond formation | Oxygen evolving complex | O—O bond formation
Journal Article
Journal of Organic Chemistry, ISSN 0022-3263, 06/2008, Volume 73, Issue 12, pp. 4615 - 4624
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2013, Volume 138, Issue 23, p. 234104
To provide a systematic and rigorous re-examination of the well-known Polanyi's rules, excitation functions of several A + BC(nu = 0, 1) reactions are... 
BORN-OPPENHEIMER APPROXIMATION | CHEMICAL-REACTIONS | BIMOLECULAR REACTIONS | SPIN-ORBIT REACTIVITY | QUANTIZED TRANSITION-STATES | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTION-PATH | REACTION DYNAMICS | CHLORINE ATOM | QUANTUM WAVE-PACKET
Journal Article
2015, New perspectives on South-East Europe, ISBN 1137495715, xvi, 231
Across the globe, more powers are being devolved to local and regional levels of government. This book provides an innovative analysis of such decentralisation... 
Political activity | Decentralization in government | Kroatien | Dezentralisation | Serbien | Croatia Politics and government | Post-communism | Elite | Patronage | Serbia Politics and government | Netzwerk | Elite (Social sciences) | Patronage, Political | Europe-Politics and government
Book
Chemical Communications, ISSN 1359-7345, 2006, Issue 8, pp. 819 - 824
During the last six years the asymmetric catalysis of carbonyl transformations via iminium ion and enamine intermediates using chiral amines as organocatalysts... 
ORGANIC CATALYSIS | ORGANOCATALYTIC ALPHA-FLUORINATION | DIELS-ALDER REACTION | ALPHA,BETA-UNSATURATED ALDEHYDES | 3-COMPONENT MANNICH REACTION | TRANSFER HYDROGENATION | INTRAMOLECULAR ALDOL REACTIONS | TRANSITION-STATES | ENANTIOSELECTIVE MICHAEL ADDITION | CHEMISTRY, MULTIDISCIPLINARY | METAL-FREE
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 04/2015, Volume 137, Issue 14, pp. 4749 - 4758
The cycloadditions of tetrazines with cyclopropenes and other strained alkenes have become among the most valuable bioorthogonal reactions. These reactions... 
DENSITY FUNCTIONALS | 1,3-DIPOLAR CYCLOADDITIONS | ENERGY | HYDROBORATION | THERMAL DEAZETIZATION | NUCLEOPHILIC-SUBSTITUTION | REACTIVITY | BOND FORMATION | TRANSITION-STATES | NONSTATISTICAL DYNAMICS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2004, Volume 384, Issue 4, pp. 277 - 282
An algorithm for finding pathways to transition states (TS) or dissociation channels (DC) from equilibrium structures (EQ) on the potential energy surface... 
CHEMICAL-REACTIONS | OPTIMIZATION PROCEDURE | TRANSITION-STATES | POINTS | COORDINATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
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